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              <div class="local-toc"><ul>
<li><a class="reference internal" href="#">pymatgen.entries package</a><ul>
<li><a class="reference internal" href="#pymatgen.entries.Entry"><code class="docutils literal notranslate"><span class="pre">Entry</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.Entry.as_dict"><code class="docutils literal notranslate"><span class="pre">Entry.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.Entry.composition"><code class="docutils literal notranslate"><span class="pre">Entry.composition</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.Entry.elements"><code class="docutils literal notranslate"><span class="pre">Entry.elements</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.Entry.energy"><code class="docutils literal notranslate"><span class="pre">Entry.energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.Entry.energy_per_atom"><code class="docutils literal notranslate"><span class="pre">Entry.energy_per_atom</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.Entry.formula"><code class="docutils literal notranslate"><span class="pre">Entry.formula</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.Entry.is_element"><code class="docutils literal notranslate"><span class="pre">Entry.is_element</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.Entry.normalize"><code class="docutils literal notranslate"><span class="pre">Entry.normalize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.Entry.reduced_formula"><code class="docutils literal notranslate"><span class="pre">Entry.reduced_formula</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.entries.compatibility">pymatgen.entries.compatibility module</a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.AnionCorrection"><code class="docutils literal notranslate"><span class="pre">AnionCorrection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.AnionCorrection.get_correction"><code class="docutils literal notranslate"><span class="pre">AnionCorrection.get_correction()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.AqueousCorrection"><code class="docutils literal notranslate"><span class="pre">AqueousCorrection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.AqueousCorrection.get_correction"><code class="docutils literal notranslate"><span class="pre">AqueousCorrection.get_correction()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility"><code class="docutils literal notranslate"><span class="pre">Compatibility</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility.explain"><code class="docutils literal notranslate"><span class="pre">Compatibility.explain()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility.get_adjustments"><code class="docutils literal notranslate"><span class="pre">Compatibility.get_adjustments()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility.process_entries"><code class="docutils literal notranslate"><span class="pre">Compatibility.process_entries()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility.process_entry"><code class="docutils literal notranslate"><span class="pre">Compatibility.process_entry()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.CompatibilityError"><code class="docutils literal notranslate"><span class="pre">CompatibilityError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.Correction"><code class="docutils literal notranslate"><span class="pre">Correction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.Correction.correct_entry"><code class="docutils literal notranslate"><span class="pre">Correction.correct_entry()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.Correction.get_correction"><code class="docutils literal notranslate"><span class="pre">Correction.get_correction()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList"><code class="docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList.explain"><code class="docutils literal notranslate"><span class="pre">CorrectionsList.explain()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList.get_adjustments"><code class="docutils literal notranslate"><span class="pre">CorrectionsList.get_adjustments()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict"><code class="docutils literal notranslate"><span class="pre">CorrectionsList.get_corrections_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict"><code class="docutils literal notranslate"><span class="pre">CorrectionsList.get_explanation_dict()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.GasCorrection"><code class="docutils literal notranslate"><span class="pre">GasCorrection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.GasCorrection.get_correction"><code class="docutils literal notranslate"><span class="pre">GasCorrection.get_correction()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.MITAqueousCompatibility"><code class="docutils literal notranslate"><span class="pre">MITAqueousCompatibility</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.MITCompatibility"><code class="docutils literal notranslate"><span class="pre">MITCompatibility</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility"><code class="docutils literal notranslate"><span class="pre">MaterialsProject2020Compatibility</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility.get_adjustments"><code class="docutils literal notranslate"><span class="pre">MaterialsProject2020Compatibility.get_adjustments()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectAqueousCompatibility</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.get_adjustments"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectAqueousCompatibility.get_adjustments()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.process_entries"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectAqueousCompatibility.process_entries()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.MaterialsProjectCompatibility"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectCompatibility</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.PotcarCorrection"><code class="docutils literal notranslate"><span class="pre">PotcarCorrection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.PotcarCorrection.get_correction"><code class="docutils literal notranslate"><span class="pre">PotcarCorrection.get_correction()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.UCorrection"><code class="docutils literal notranslate"><span class="pre">UCorrection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.UCorrection.common_peroxides"><code class="docutils literal notranslate"><span class="pre">UCorrection.common_peroxides</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.UCorrection.common_superoxides"><code class="docutils literal notranslate"><span class="pre">UCorrection.common_superoxides</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.UCorrection.get_correction"><code class="docutils literal notranslate"><span class="pre">UCorrection.get_correction()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.UCorrection.ozonides"><code class="docutils literal notranslate"><span class="pre">UCorrection.ozonides</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.compatibility.needs_u_correction"><code class="docutils literal notranslate"><span class="pre">needs_u_correction()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.entries.computed_entries">pymatgen.entries.computed_entries module</a><ul>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment"><code class="docutils literal notranslate"><span class="pre">CompositionEnergyAdjustment</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain"><code class="docutils literal notranslate"><span class="pre">CompositionEnergyAdjustment.explain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize"><code class="docutils literal notranslate"><span class="pre">CompositionEnergyAdjustment.normalize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty"><code class="docutils literal notranslate"><span class="pre">CompositionEnergyAdjustment.uncertainty</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value"><code class="docutils literal notranslate"><span class="pre">CompositionEnergyAdjustment.value</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry"><code class="docutils literal notranslate"><span class="pre">ComputedEntry</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.as_dict"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.copy"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.correction"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.correction</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.correction_per_atom</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.correction_uncertainty</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.correction_uncertainty_per_atom</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.energy"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.from_dict"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.normalize"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.normalize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.uncorrected_energy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom"><code class="docutils literal notranslate"><span class="pre">ComputedEntry.uncorrected_energy_per_atom</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry"><code class="docutils literal notranslate"><span class="pre">ComputedStructureEntry</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict"><code class="docutils literal notranslate"><span class="pre">ComputedStructureEntry.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.copy"><code class="docutils literal notranslate"><span class="pre">ComputedStructureEntry.copy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict"><code class="docutils literal notranslate"><span class="pre">ComputedStructureEntry.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.normalize"><code class="docutils literal notranslate"><span class="pre">ComputedStructureEntry.normalize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.structure"><code class="docutils literal notranslate"><span class="pre">ComputedStructureEntry.structure</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment"><code class="docutils literal notranslate"><span class="pre">ConstantEnergyAdjustment</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain"><code class="docutils literal notranslate"><span class="pre">ConstantEnergyAdjustment.explain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize"><code class="docutils literal notranslate"><span class="pre">ConstantEnergyAdjustment.normalize()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment"><code class="docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment.explain"><code class="docutils literal notranslate"><span class="pre">EnergyAdjustment.explain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment.normalize"><code class="docutils literal notranslate"><span class="pre">EnergyAdjustment.normalize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty"><code class="docutils literal notranslate"><span class="pre">EnergyAdjustment.uncertainty</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment.value"><code class="docutils literal notranslate"><span class="pre">EnergyAdjustment.value</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry"><code class="docutils literal notranslate"><span class="pre">GibbsComputedStructureEntry</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict"><code class="docutils literal notranslate"><span class="pre">GibbsComputedStructureEntry.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict"><code class="docutils literal notranslate"><span class="pre">GibbsComputedStructureEntry.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries"><code class="docutils literal notranslate"><span class="pre">GibbsComputedStructureEntry.from_entries()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd"><code class="docutils literal notranslate"><span class="pre">GibbsComputedStructureEntry.from_pd()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso"><code class="docutils literal notranslate"><span class="pre">GibbsComputedStructureEntry.gf_sisso()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.ManualEnergyAdjustment"><code class="docutils literal notranslate"><span class="pre">ManualEnergyAdjustment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment"><code class="docutils literal notranslate"><span class="pre">TemperatureEnergyAdjustment</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain"><code class="docutils literal notranslate"><span class="pre">TemperatureEnergyAdjustment.explain</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize"><code class="docutils literal notranslate"><span class="pre">TemperatureEnergyAdjustment.normalize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty"><code class="docutils literal notranslate"><span class="pre">TemperatureEnergyAdjustment.uncertainty</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value"><code class="docutils literal notranslate"><span class="pre">TemperatureEnergyAdjustment.value</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.entries.correction_calculator">pymatgen.entries.correction_calculator module</a><ul>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.species"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.species</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.exp_compounds</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.calc_compounds</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.corrections</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.corrections_std_error</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.corrections_dict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.compute_corrections()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.compute_from_files()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.graph_residual_error()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.graph_residual_error_per_species()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml"><code class="docutils literal notranslate"><span class="pre">CorrectionCalculator.make_yaml()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.entries.entry_tools">pymatgen.entries.entry_tools module</a><ul>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet"><code class="docutils literal notranslate"><span class="pre">EntrySet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.add"><code class="docutils literal notranslate"><span class="pre">EntrySet.add()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.as_dict"><code class="docutils literal notranslate"><span class="pre">EntrySet.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.chemsys"><code class="docutils literal notranslate"><span class="pre">EntrySet.chemsys</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.discard"><code class="docutils literal notranslate"><span class="pre">EntrySet.discard()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.from_csv"><code class="docutils literal notranslate"><span class="pre">EntrySet.from_csv()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys"><code class="docutils literal notranslate"><span class="pre">EntrySet.get_subset_in_chemsys()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.ground_states"><code class="docutils literal notranslate"><span class="pre">EntrySet.ground_states</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.is_ground_state"><code class="docutils literal notranslate"><span class="pre">EntrySet.is_ground_state()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states"><code class="docutils literal notranslate"><span class="pre">EntrySet.remove_non_ground_states()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.EntrySet.to_csv"><code class="docutils literal notranslate"><span class="pre">EntrySet.to_csv()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.group_entries_by_composition"><code class="docutils literal notranslate"><span class="pre">group_entries_by_composition()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.entry_tools.group_entries_by_structure"><code class="docutils literal notranslate"><span class="pre">group_entries_by_structure()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.entries.exp_entries">pymatgen.entries.exp_entries module</a><ul>
<li><a class="reference internal" href="#pymatgen.entries.exp_entries.ExpEntry"><code class="docutils literal notranslate"><span class="pre">ExpEntry</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.exp_entries.ExpEntry.as_dict"><code class="docutils literal notranslate"><span class="pre">ExpEntry.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.exp_entries.ExpEntry.from_dict"><code class="docutils literal notranslate"><span class="pre">ExpEntry.from_dict()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.entries.mixing_scheme">pymatgen.entries.mixing_scheme module</a><ul>
<li><a class="reference internal" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectDFTMixingScheme</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectDFTMixingScheme.display_entries()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectDFTMixingScheme.get_adjustments()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectDFTMixingScheme.get_mixing_state_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectDFTMixingScheme.process_entries()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.run_type_2"><code class="docutils literal notranslate"><span class="pre">MaterialsProjectDFTMixingScheme.run_type_2</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
</ul>
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  <section id="module-pymatgen.entries">
<span id="pymatgen-entries-package"></span><h1>pymatgen.entries package<a class="headerlink" href="#module-pymatgen.entries" title="Link to this heading"></a></h1>
<p>Entries are containers for calculated information, which is used in
many analyses. This module contains entry related tools and implements
the base Entry class, which is the basic entity that can be used to
store calculated information. Other Entry classes such as ComputedEntry
and PDEntry inherit from this class.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.Entry">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/__init__.py#L33-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>A lightweight object containing the energy associated with
a specific chemical composition. This base class is not
intended to be instantiated directly. Note that classes
which inherit from Entry must define a .energy property.</p>
<p>Initialize an Entry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>composition</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Composition of the entry. For
flexibility, this can take the form of all the typical input taken by a
Composition, including a {symbol: amt} dict, a string formula, and others.</p></li>
<li><p><strong>energy</strong> (<em>float</em>) – Energy of the entry.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/__init__.py#L127-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.composition">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.composition" title="Link to this definition"></a></dt>
<dd><p>The composition of the entry.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.elements">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.elements" title="Link to this definition"></a></dt>
<dd><p>The set of elements in the entry.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.energy">
<em class="property"><span class="k"><span class="pre">abstract</span></span><span class="w"> </span><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy" title="Link to this definition"></a></dt>
<dd><p>The energy of the entry.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.energy_per_atom">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy_per_atom" title="Link to this definition"></a></dt>
<dd><p>The energy per atom of the entry.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.formula">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.formula" title="Link to this definition"></a></dt>
<dd><p>The formula of the entry.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.is_element">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.is_element" title="Link to this definition"></a></dt>
<dd><p>Whether composition of entry is an element.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.normalize">
<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/__init__.py#L97-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.normalize" title="Link to this definition"></a></dt>
<dd><p>Normalize the entry’s composition and energy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mode</strong> (<em>&quot;formula_unit&quot;</em><em> | </em><em>&quot;atom&quot;</em>) – “formula_unit” (the default) normalizes to composition.reduced_formula.
“atom” normalizes such that the composition amounts sum to 1.</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.Entry.reduced_formula">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.reduced_formula" title="Link to this definition"></a></dt>
<dd><p>The reduced formula of the entry.</p>
</dd></dl>

</dd></dl>

<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.entries.compatibility">
<span id="pymatgen-entries-compatibility-module"></span><h2>pymatgen.entries.compatibility module<a class="headerlink" href="#module-pymatgen.entries.compatibility" title="Link to this heading"></a></h2>
<p>This module implements Compatibility corrections for mixing runs of different
functionals.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.AnionCorrection">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnionCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L255-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AnionCorrection" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
<p>Correct anion energies to obtain the right formation energies. Note that
this depends on calculations being run within the same input set.</p>
<p>Used by legacy MaterialsProjectCompatibility and MITCompatibility.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>config_file</strong> (<em>PathLike</em>) – Path to the selected compatibility.yaml config file.</p></li>
<li><p><strong>correct_peroxide</strong> (<em>bool</em>) – Whether peroxide/superoxide/ozonide
corrections are to be applied or not.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.AnionCorrection.get_correction">
<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L279-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AnionCorrection.get_correction" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry/ComputedStructureEntry.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Correction.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ufloat</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.AqueousCorrection">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AqueousCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L355-L441"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AqueousCorrection" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
<p>This class implements aqueous phase compound corrections for elements
and H2O.</p>
<p>Used only by MITAqueousCompatibility.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>config_file</strong> (<em>PathLike</em>) – Path to the selected compatibility.yaml config file.</p></li>
<li><p><strong>error_file</strong> (<em>PathLike</em>) – Path to the selected compatibilityErrors.yaml config file.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.AqueousCorrection.get_correction">
<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L386-L441"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AqueousCorrection.get_correction" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry/ComputedStructureEntry.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Correction with uncertainty.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ufloat</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Compatibility</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L551-L752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Abstract Compatibility class, not intended for direct use.
Compatibility classes are used to correct the energies of an entry or a set
of entries. All Compatibility classes must implement get_adjustments() method.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.explain">
<span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L732-L752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.explain" title="Link to this definition"></a></dt>
<dd><p>Print an explanation of the energy adjustments applied by the
Compatibility class. Inspired by the “explain” methods in many database
methodologies.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.get_adjustments">
<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L557-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.get_adjustments" title="Link to this definition"></a></dt>
<dd><p>Get the energy adjustments for a ComputedEntry.</p>
<p>This method must generate a list of EnergyAdjustment objects
of the appropriate type (constant, composition-based, or temperature-based)
to be applied to the ComputedEntry, and must raise a CompatibilityError
if the entry is not compatible.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>A list of EnergyAdjustment to be applied to the</dt><dd><p>Entry.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment">EnergyAdjustment</a>]</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>CompatibilityError if the entry is not compatible</strong> – </p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.process_entries">
<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">AnyComputedEntry</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_workers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ignore'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L663-L730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entries" title="Link to this definition"></a></dt>
<dd><p>Process a sequence of entries with the chosen Compatibility scheme.</p>
<p>Warning: This method changes entries in place! All changes can be undone and original entries
restored by setting entry.energy_adjustments = [].</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entries</strong> (<em>AnyComputedEntry</em><em> | </em><em>list</em><em>[</em><em>AnyComputedEntry</em><em>]</em>) – A sequence of
Computed(Structure)Entry objects.</p></li>
<li><p><strong>clean</strong> (<em>bool</em>) – Whether to remove any previously-applied energy adjustments.
If True, all EnergyAdjustment are removed prior to processing the Entry.
Defaults to True.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – Whether to display progress bar for processing multiple entries.
Defaults to False.</p></li>
<li><p><strong>inplace</strong> (<em>bool</em>) – Whether to adjust input entries in place. Defaults to True.</p></li>
<li><p><strong>n_workers</strong> (<em>int</em>) – Number of workers to use for parallel processing. Defaults to 1.</p></li>
<li><p><strong>on_error</strong> (<em>'ignore'</em><em> | </em><em>'warn'</em><em> | </em><em>'raise'</em>) – What to do when get_adjustments(entry)
raises CompatibilityError. Defaults to ‘ignore’.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Adjusted entries. Entries in the original list incompatible with</dt><dd><p>chosen correction scheme are excluded from the returned list.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[AnyComputedEntry]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.process_entry">
<span class="sig-name descname"><span class="pre">process_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L578-L600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entry" title="Link to this definition"></a></dt>
<dd><p>Process a single entry with the chosen Corrections.
Note that this method may change the original entry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entry</strong> (<a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><em>ComputedEntry</em></a>) – A ComputedEntry object.</p></li>
<li><p><strong>inplace</strong> (<em>bool</em>) – Whether to adjust the entry in place. Defaults to True.</p></li>
<li><p><strong>**kwargs</strong> – Will be passed to process_entries().</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>An adjusted entry if entry is compatible, else None.</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.CompatibilityError">
<em class="property"><span class="k"><span class="pre">exception</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompatibilityError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L82-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CompatibilityError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Exception class for Compatibility. Raised by attempting correction
on incompatible calculation.</p>
</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Correction</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L88-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>A Correction class is a pre-defined scheme for correction a computed
entry based on the type and chemistry of the structure and the
calculation parameters. All Correction classes must implement a
correct_entry method.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction.correct_entry">
<span class="sig-name descname"><span class="pre">correct_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L110-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.correct_entry" title="Link to this definition"></a></dt>
<dd><p>Corrects a single entry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>An processed entry.</p>
</dd>
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>CompatibilityError if entry is not compatible.</strong> – </p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction.get_correction">
<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L95-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.get_correction" title="Link to this definition"></a></dt>
<dd><p>Get correction and uncertainty for a single entry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The energy correction to be applied and the uncertainty of the correction.</p>
</dd>
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>CompatibilityError if entry is not compatible.</strong> – </p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionsList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">corrections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><span class="pre">Correction</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA+U'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE+U'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L755-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
<p>The CorrectionsList class combines a list of corrections to be applied to
an entry or a set of entries. Note that some of the Corrections have
interdependencies. For example, PotcarCorrection must always be used
before any other compatibility. Also, AnionCorrection(“MP”) must be used
with PotcarCorrection(“MP”) (similarly with “MIT”). Typically,
you should use the specific MaterialsProjectCompatibility and
MITCompatibility subclasses instead.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>corrections</strong> (<em>Sequence</em><em>[</em><a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><em>Correction</em></a><em>]</em>) – Corrections to apply.</p></li>
<li><p><strong>run_types</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Valid DFT run types for this correction scheme.
Entries with run type other than those in this list will be excluded
from the list returned by process_entries. The default value captures
both GGA and GGA+U run types historically used by the Materials Project.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.explain">
<span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L870-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.explain" title="Link to this definition"></a></dt>
<dd><p>Print an explanation of the corrections that are being applied for a
given compatibility scheme. Inspired by the “explain” methods in many
database methodologies.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_adjustments">
<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="pymatgen.entries.computed_entries.ConstantEnergyAdjustment"><span class="pre">ConstantEnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L784-L799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_adjustments" title="Link to this definition"></a></dt>
<dd><p>Get the list of energy adjustments to be applied to an entry.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict">
<span class="sig-name descname"><span class="pre">get_corrections_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L801-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict" title="Link to this definition"></a></dt>
<dd><p>Get the correction values and uncertainties applied to a particular entry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – An AnyComputedEntry object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Map from correction names to values</dt><dd><p>(1st) and uncertainties (2nd).</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[dict[str, float], dict[str, float]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict">
<span class="sig-name descname"><span class="pre">get_explanation_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L823-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict" title="Link to this definition"></a></dt>
<dd><p>Explain the corrections applied for a given compatibility scheme. Inspired by the
“explain” methods in many database methodologies.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>of the form</dt><dd><p>{“Compatibility”: “string”,
“Uncorrected_energy”: float,
“Corrected_energy”: float,
“correction_uncertainty:” float,
“Corrections”: [{“Name of Correction”: {
“Value”: float, “Explanation”: “string”, “Uncertainty”: float}]}</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, str | float | list[dict[str, Union[str, float]]]</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.GasCorrection">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GasCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L215-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.GasCorrection" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
<p>Correct gas energies to obtain the right formation energies. Note that
this depends on calculations being run within the same input set.
Used by legacy MaterialsProjectCompatibility and MITCompatibility.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>config_file</strong> (<em>PathLike</em>) – Path to the selected compatibility.yaml config file.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.GasCorrection.get_correction">
<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L234-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.GasCorrection.get_correction" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry/ComputedStructureEntry.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Correction.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ufloat</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.MITAqueousCompatibility">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L1308-L1346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITAqueousCompatibility" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
<p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
entries. Note that this should only be used for VASP calculations using the
MIT parameters (see pymatgen.io.vasp.sets MITVaspInputSet). Using
this compatibility scheme on runs with different parameters is not valid.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>compat_type</strong> – Two options, GGA or Advanced. GGA means all GGA+U
entries are excluded. Advanced means mixing scheme is
implemented to make entries compatible with each other,
but entries which are supposed to be done in GGA+U will have the
equivalent GGA entries excluded. For example, Fe oxides should
have a U value under the Advanced scheme. A GGA Fe oxide run
will therefore be excluded under the scheme.</p></li>
<li><p><strong>correct_peroxide</strong> – Specify whether peroxide/superoxide/ozonide
corrections are to be applied or not.</p></li>
<li><p><strong>check_potcar_hash</strong> (<em>bool</em>) – Use potcar hash to verify potcars are correct.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.MITCompatibility">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L1268-L1305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITCompatibility" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
<p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
entries. Note that this should only be used for VASP calculations using the
MIT parameters (see pymatgen.io.vasp.sets MITVaspInputSet). Using
this compatibility scheme on runs with different parameters is not valid.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>compat_type</strong> – Two options, GGA or Advanced. GGA means all GGA+U
entries are excluded. Advanced means mixing scheme is
implemented to make entries compatible with each other,
but entries which are supposed to be done in GGA+U will have the
equivalent GGA entries excluded. For example, Fe oxides should
have a U value under the Advanced scheme. A GGA Fe oxide run
will therefore be excluded under the scheme.</p></li>
<li><p><strong>correct_peroxide</strong> – Specify whether peroxide/superoxide/ozonide
corrections are to be applied or not.</p></li>
<li><p><strong>check_potcar_hash</strong> (<em>bool</em>) – Use potcar hash to verify potcars are correct.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProject2020Compatibility">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProject2020Compatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L948-L1265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
<p>This class implements the Materials Project 2020 energy correction scheme, which
incorporates uncertainty quantification and allows for mixing of GGA and GGA+U entries
(see References).</p>
<p>Note that this scheme should only be applied to VASP calculations that use the
Materials Project input set parameters (see pymatgen.io.vasp.sets.MPRelaxSet). Using
this compatibility scheme on calculations with different parameters is not valid.</p>
<p>The option <cite>strict_anions</cite> was added due to a bug. See PR #3803 (May 2024) for
related discussion. This behavior may change in subsequent versions as a more comprehensive
fix for this issue may be found.</p>
<p>Note: While the correction scheme is largely composition-based, the energy corrections
applied to ComputedEntry and ComputedStructureEntry can differ for O and S-containing
structures if entry.data[‘oxidation_states’] is not populated or explicitly set. This
occurs because pymatgen will use atomic distances to classify O and S anions as
superoxide/peroxide/oxide and sulfide/polysulfide, resp. when oxidation states are not
provided. If you want the most accurate corrections possible, supply pre-defined
oxidation states to entry.data or pass ComputedStructureEntry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>compat_type</strong> – <p>Two options, GGA or Advanced. GGA means all GGA+U
entries are excluded. Advanced means the GGA/GGA+U mixing scheme
of Jain et al. (see References) is implemented. In this case,
entries which are supposed to be calculated in GGA+U (i.e.,
transition metal oxides and fluorides) will have the corresponding
GGA entries excluded. For example, Fe oxides should
have a U value under the Advanced scheme. An Fe oxide run in GGA
will therefore be excluded.</p>
<p>To use the “Advanced” type, Entry.parameters must contain a “hubbards”
key which is a dict of all non-zero Hubbard U values used in the
calculation. For example, if you ran a Fe2O3 calculation with
Materials Project parameters, this would look like
entry.parameters[“hubbards”] = {“Fe”: 5.3}. If the “hubbards” key
is missing, a GGA run is assumed. Entries obtained from the
MaterialsProject database will automatically have these fields
populated. Default: “Advanced”</p>
</p></li>
<li><p><strong>correct_peroxide</strong> – Specify whether peroxide/superoxide/ozonide
corrections are to be applied or not. If false, all oxygen-containing
compounds are assigned the ‘oxide’ correction. Default: True</p></li>
<li><p><strong>strict_anions</strong> – only apply the anion corrections to anions. The option
“require_exact” will only apply anion corrections in cases where the
anion oxidation state is between the oxidation states used
in the experimental fitting data. The option “require_bound” will
define an anion as any species with an oxidation state value of &lt;= -1.
This prevents the anion correction from being applied to unrealistic
hypothetical structures containing large proportions of very electronegative
elements, thus artificially over-stabilizing the compound. Set to “no_check”
to restore the original behavior described in the associated publication. Default: True</p></li>
<li><p><strong>check_potcar</strong> (<em>bool</em>) – Check that the POTCARs used in the calculation are consistent
with the Materials Project parameters. False bypasses this check altogether. Default: True
Can also be disabled globally by running <cite>pmg config –add PMG_POTCAR_CHECKS false</cite>.</p></li>
<li><p><strong>check_potcar_hash</strong> (<em>bool</em>) – Use potcar hash to verify POTCAR settings are
consistent with MPRelaxSet. If False, only the POTCAR symbols will
be used. Default: False</p></li>
<li><p><strong>config_file</strong> (<em>Path</em>) – Path to the selected compatibility.yaml config file.
If None, defaults to <cite>MP2020Compatibility.yaml</cite> distributed with
pymatgen.</p></li>
</ul>
</dd>
</dl>
<p class="rubric">References</p>
<dl class="simple">
<dt>Wang, A., Kingsbury, R., McDermott, M., Horton, M., Jain. A., Ong, S.P.,</dt><dd><p>Dwaraknath, S., Persson, K. A framework for quantifying uncertainty
in DFT energy corrections. Scientific Reports 11: 15496, 2021.
<a class="reference external" href="https://doi.org/10.1038/s41598-021-94550-5">https://doi.org/10.1038/s41598-021-94550-5</a></p>
</dd>
<dt>Jain, A. et al. Formation enthalpies by mixing GGA and GGA + U calculations.</dt><dd><p>Phys. Rev. B - Condens. Matter Mater. Phys. 84, 1-10 (2011).</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProject2020Compatibility.get_adjustments">
<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment" title="pymatgen.entries.computed_entries.CompositionEnergyAdjustment"><span class="pre">CompositionEnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L1064-L1265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility.get_adjustments" title="Link to this definition"></a></dt>
<dd><p>Get the energy adjustments for a ComputedEntry or ComputedStructureEntry.</p>
<p>Energy corrections are implemented directly in this method instead of in
separate AnionCorrection, GasCorrection, or UCorrection classes which
were used in the legacy correction scheme.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry or ComputedStructureEntry object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A list of EnergyAdjustment to be applied to the Entry.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment">EnergyAdjustment</a>]</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>CompatibilityError if the entry is not compatible</strong> – </p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L1349-L1647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
<p>This class implements the Aqueous energy referencing scheme for constructing
Pourbaix diagrams from DFT energies, as described in Persson et al.</p>
<p>This scheme applies various energy adjustments to convert DFT energies into
Gibbs free energies of formation at 298 K and to guarantee that the experimental
formation free energy of H2O is reproduced. Briefly, the steps are:</p>
<blockquote>
<div><ol class="arabic simple">
<li><p>Beginning with the DFT energy of O2, adjust the energy of H2 so that
the experimental reaction energy of -2.458 eV/H2O is reproduced.</p></li>
<li><p>Add entropy to the DFT energy of any compounds that are liquid or
gaseous at room temperature</p></li>
<li><p>Adjust the DFT energies of solid hydrate compounds (compounds that
contain water, e.g. FeO.nH2O) such that the energies of the embedded
H2O molecules are equal to the experimental free energy</p></li>
</ol>
</div></blockquote>
<p>The above energy adjustments are computed dynamically based on the input
Entries.</p>
<p class="rubric">References</p>
<p>K.A. Persson, B. Waldwick, P. Lazic, G. Ceder, Prediction of solid-aqueous
equilibria: Scheme to combine first-principles calculations of solids with
experimental aqueous states, Phys. Rev. B - Condens. Matter Mater. Phys.
85 (2012) 1-12. doi:10.1103/PhysRevB.85.235438.</p>
<p>Initialize the MaterialsProjectAqueousCompatibility class.</p>
<p>Note that this class requires as inputs the ground-state DFT energies of O2 and H2O, plus the value of any
energy adjustments applied to an H2O molecule. If these parameters are not provided in __init__, they can
be automatically populated by including ComputedEntry for the ground state of O2 and H2O in a list of
entries passed to process_entries. process_entries will fail if one or the other is not provided.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>solid_compat</strong> – Compatibility scheme used to pre-process solid DFT energies prior to applying aqueous
energy adjustments. May be passed as a class (e.g. MaterialsProject2020Compatibility) or an instance
(e.g., MaterialsProject2020Compatibility()). If None, solid DFT energies are used as-is.
Default: MaterialsProject2020Compatibility</p></li>
<li><p><strong>o2_energy</strong> – The ground-state DFT energy of oxygen gas, including any adjustments or corrections, in eV/atom.
If not set, this value will be determined from any O2 entries passed to process_entries.
Default: None</p></li>
<li><p><strong>h2o_energy</strong> – The ground-state DFT energy of water, including any adjustments or corrections, in eV/atom.
If not set, this value will be determined from any H2O entries passed to process_entries.
Default: None</p></li>
<li><p><strong>h2o_adjustments</strong> – Total energy adjustments applied to one water molecule, in eV/atom.
If not set, this value will be determined from any H2O entries passed to process_entries.
Default: None</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.get_adjustments">
<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L1450-L1569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.get_adjustments" title="Link to this definition"></a></dt>
<dd><p>Get the corrections applied to a particular entry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Energy adjustments to be applied to entry.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment">EnergyAdjustment</a>]</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>CompatibilityError if the required O2 and H2O energies have not been provided to</strong> – </p></li>
<li><p><strong>MaterialsProjectAqueousCompatibility during init</strong><strong> or </strong><strong>in the list</strong><strong> of </strong><strong>entries passed to process_entries.</strong> – </p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.process_entries">
<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_workers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ignore'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L1571-L1647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility.process_entries" title="Link to this definition"></a></dt>
<dd><p>Process a sequence of entries with the chosen Compatibility scheme.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entries</strong> (<em>list</em><em>[</em><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><em>ComputedEntry</em></a><em> | </em><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><em>ComputedStructureEntry</em></a><em>]</em>) – Entries to be processed.</p></li>
<li><p><strong>clean</strong> (<em>bool</em>) – Whether to remove any previously-applied energy adjustments.
If True, all EnergyAdjustment are removed prior to processing the Entry.
Default is False.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – Whether to display progress bar for processing multiple entries.
Default is False.</p></li>
<li><p><strong>inplace</strong> (<em>bool</em>) – Whether to modify the entries in place. If False, a copy of the
entries is made and processed. Default is True.</p></li>
<li><p><strong>n_workers</strong> (<em>int</em>) – Number of workers to use for parallel processing. Default is 1.</p></li>
<li><p><strong>on_error</strong> (<em>'ignore'</em><em> | </em><em>'warn'</em><em> | </em><em>'raise'</em>) – What to do when get_adjustments(entry)
raises CompatibilityError. Defaults to ‘ignore’.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Adjusted entries. Entries in the original list incompatible with</dt><dd><p>chosen correction scheme are excluded from the returned list.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[AnyComputedEntry]</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectCompatibility">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L893-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectCompatibility" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
<p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
entries. Note that this should only be used for VASP calculations using the
MaterialsProject parameters (see pymatgen.io.vasp.sets.MPVaspInputSet).
Using this compatibility scheme on runs with different parameters is not valid.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>compat_type</strong> (<em>&quot;GGA&quot;</em><em> | </em><em>&quot;Advanced&quot;</em>) – “GGA” means all GGA+U
entries are excluded. “Advanced” means mixing scheme is
implemented to make entries compatible with each other,
but entries which are supposed to be done in GGA+U will have the
equivalent GGA entries excluded. For example, Fe oxides should
have a U value under the Advanced scheme. A GGA Fe oxide run
will therefore be excluded under the scheme.</p></li>
<li><p><strong>correct_peroxide</strong> – Specify whether peroxide/superoxide/ozonide
corrections are to be applied or not.</p></li>
<li><p><strong>check_potcar_hash</strong> (<em>bool</em>) – Use potcar hash to verify potcars are correct.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.PotcarCorrection">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">type</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><span class="pre">VaspInputSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L136-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
<p>Check that POTCARs are valid within a pre-defined input set. This
ensures that calculations performed using different InputSets are not
compared against each other.</p>
<p>Entry.parameters must contain a “potcar_symbols” key that is a list of
all POTCARs used in the run. Again, using the example of an Fe2O3 run
using Materials Project parameters, this would look like
entry.parameters[“potcar_symbols”] = [‘PAW_PBE Fe_pv 06Sep2000’,
‘PAW_PBE O 08Apr2002’].</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>input_set</strong> (<a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><em>InputSet</em></a>) – object used to generate the runs (used to check
for correct potcar symbols).</p></li>
<li><p><strong>check_potcar</strong> (<em>bool</em>) – If False, bypass the POTCAR check altogether. Defaults to True.
Can also be disabled globally by running <cite>pmg config –add PMG_POTCAR_CHECKS false</cite>.</p></li>
<li><p><strong>check_hash</strong> (<em>bool</em>) – If True, uses the potcar hash to check for valid
potcars. If false, uses the potcar symbol (less reliable). Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – if check_potcar=True and entry does not contain “potcar_symbols” key.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.PotcarCorrection.get_correction">
<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L183-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection.get_correction" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> (<em>AnyComputedEntry</em>) – ComputedEntry or ComputedStructureEntry.</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>ValueError</strong> – If entry does not contain “potcar_symbols” key.</p></li>
<li><p><a class="reference internal" href="#pymatgen.entries.compatibility.CompatibilityError" title="pymatgen.entries.compatibility.CompatibilityError"><strong>CompatibilityError</strong></a> – If entry has wrong potcar hash/symbols.</p></li>
</ul>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>0.0 +/- 0.0 (from uncertainties package)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>ufloat</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L444-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
<p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
entries. Entry.parameters must contain a “hubbards” key which is a dict
of all non-zero Hubbard U values used in the calculation. For example,
if you ran a Fe2O3 calculation with Materials Project parameters,
this would look like entry.parameters[“hubbards”] = {“Fe”: 5.3}
If the “hubbards” key is missing, a GGA run is assumed.</p>
<p>It should be noted that ComputedEntries assimilated using the
pymatgen.apps.borg package and obtained via the MaterialsProject REST
interface using the pymatgen.matproj.rest package will automatically have
these fields populated.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>config_file</strong> (<em>PathLike</em>) – Path to the selected compatibility.yaml config file.</p></li>
<li><p><strong>input_set</strong> – InputSet object to check for the +U settings.</p></li>
<li><p><strong>compat_type</strong> (<em>&quot;GGA&quot;</em><em> | </em><em>&quot;Advanced&quot;</em>) – “GGA” means all GGA+U
entries are excluded. “Advanced” means mixing scheme is
implemented to make entries compatible with each other,
but entries which are supposed to be done in GGA+U will have the
equivalent GGA entries excluded. For example, Fe oxides should
have a U value under the Advanced scheme. A GGA Fe oxide run
will therefore be excluded under the scheme.</p></li>
<li><p><strong>error_file</strong> (<em>PathLike</em>) – Path to the selected compatibilityErrors.yaml config file.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection.common_peroxides">
<span class="sig-name descname"><span class="pre">common_peroxides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('Li2O2',</span> <span class="pre">'Na2O2',</span> <span class="pre">'K2O2',</span> <span class="pre">'Cs2O2',</span> <span class="pre">'Rb2O2',</span> <span class="pre">'BeO2',</span> <span class="pre">'MgO2',</span> <span class="pre">'CaO2',</span> <span class="pre">'SrO2',</span> <span class="pre">'BaO2')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.common_peroxides" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection.common_superoxides">
<span class="sig-name descname"><span class="pre">common_superoxides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LiO2',</span> <span class="pre">'NaO2',</span> <span class="pre">'KO2',</span> <span class="pre">'RbO2',</span> <span class="pre">'CsO2')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.common_superoxides" title="Link to this definition"></a></dt>
<dd></dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection.get_correction">
<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L519-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.get_correction" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entry</strong> – A ComputedEntry/ComputedStructureEntry.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Correction with Uncertainty.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>ufloat</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection.ozonides">
<span class="sig-name descname"><span class="pre">ozonides</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LiO3',</span> <span class="pre">'NaO3',</span> <span class="pre">'KO3',</span> <span class="pre">'NaO5')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/compatibility.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection.ozonides" title="Link to this definition"></a></dt>
<dd></dd></dl>

</dd></dl>

<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.entries.compatibility.needs_u_correction">
<span class="sig-name descname"><span class="pre">needs_u_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438}}</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/compatibility.py#L1650-L1673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.needs_u_correction" title="Link to this definition"></a></dt>
<dd><p>Check if a composition is Hubbard U-corrected in the Materials Project 2020
GGA/GGA+U mixing scheme.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>comp</strong> (<em>CompositionLike</em>) – The formula/composition to check.</p></li>
<li><p><strong>u_config</strong> (<em>dict</em>) – The U-correction configuration to use. Default is the
Materials Project 2020 configuration.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>The subset of elements whose combination requires a U-correction. Pass</dt><dd><p>return value to bool(ret_val) if you just want True/False.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>set[str]</p>
</dd>
</dl>
</dd></dl>

</section>
<section id="module-pymatgen.entries.computed_entries">
<span id="pymatgen-entries-computed-entries-module"></span><h2>pymatgen.entries.computed_entries module<a class="headerlink" href="#module-pymatgen.entries.computed_entries" title="Link to this heading"></a></h2>
<p>This module implements equivalents of the basic ComputedEntry objects, which
is the basic entity that can be used to perform many analyses. ComputedEntries
contain calculated information, typically from VASP or other electronic
structure codes. For example, ComputedEntries can be used as inputs for phase
diagram analysis.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Composition-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L168-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
<p>An energy adjustment applied to a ComputedEntry based on the atomic composition.
Used in various DFT energy correction schemes.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>adj_per_atom</strong> (<em>float</em>) – energy adjustment to apply per atom, in eV/atom</p></li>
<li><p><strong>n_atoms</strong> (<em>float</em>) – number of atoms.</p></li>
<li><p><strong>uncertainty_per_atom</strong> (<em>float</em>) – uncertainty in energy adjustment to apply per atom, in eV/atom.
(Default: np.nan)</p></li>
<li><p><strong>name</strong> (<em>str</em>) – human-readable name of the energy adjustment.
(Default: “”)</p></li>
<li><p><strong>cls</strong> (<em>dict</em>) – Serialized Compatibility class used to generate the energy
adjustment. (Default: None)</p></li>
<li><p><strong>description</strong> (<em>str</em>) – human-readable explanation of the energy adjustment.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain" title="Link to this definition"></a></dt>
<dd><p>An explanation of how the energy adjustment is calculated.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize">
<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L216-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
<dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>factor</strong> – factor to divide by.</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
<dd><p>The value of the energy adjustment in eV.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value" title="Link to this definition"></a></dt>
<dd><p>The value of the energy adjustment in eV.</p>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L287-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><code class="xref py py-class docutils literal notranslate"><span class="pre">Entry</span></code></a></p>
<p>Lightweight Entry object for computed data. Contains facilities
for applying corrections to the energy attribute and for storing
calculation parameters.</p>
<p>Initialize a ComputedEntry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>composition</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Composition of the entry. For
flexibility, this can take the form of all the typical input
taken by a Composition, including a {symbol: amt} dict,
a string formula, and others.</p></li>
<li><p><strong>energy</strong> (<em>float</em>) – Energy of the entry. Usually the final calculated
energy from VASP or other electronic structure codes.</p></li>
<li><p><strong>correction</strong> (<em>float</em>) – Manually set an energy correction, will ignore
energy_adjustments if specified.</p></li>
<li><p><strong>energy_adjustments</strong> – An optional list of EnergyAdjustment to
be applied to the energy. This is used to modify the energy for
certain analyses. Defaults to None.</p></li>
<li><p><strong>parameters</strong> – An optional dict of parameters associated with
the entry. Defaults to None.</p></li>
<li><p><strong>data</strong> – An optional dict of any additional data associated
with the entry. Defaults to None.</p></li>
<li><p><strong>entry_id</strong> – An optional id to uniquely identify the entry.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L519-L529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L539-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.copy" title="Link to this definition"></a></dt>
<dd><p>Get a copy of the ComputedEntry.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction" title="Link to this definition"></a></dt>
<dd><p>Returns:
float: the total energy correction / adjustment applied to the entry in eV.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom" title="Link to this definition"></a></dt>
<dd><p>Returns:
float: the total energy correction / adjustment applied to the entry in eV/atom.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty" title="Link to this definition"></a></dt>
<dd><p>Returns:
float: the uncertainty of the energy adjustments applied to the entry in eV.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom" title="Link to this definition"></a></dt>
<dd><p>Returns:
float: the uncertainty of the energy adjustments applied to the entry in eV/atom.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.energy">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.energy" title="Link to this definition"></a></dt>
<dd><p>The <em>corrected</em> energy of the entry.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.from_dict">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L487-L517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ComputedEntry</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.normalize">
<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L412-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.normalize" title="Link to this definition"></a></dt>
<dd><p>Normalize the entry’s composition and energy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mode</strong> (<em>&quot;formula_unit&quot;</em><em> | </em><em>&quot;atom&quot;</em>) – “formula_unit” (the default) normalizes to composition.reduced_formula.
“atom” normalizes such that the composition amounts sum to 1.</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy" title="Link to this definition"></a></dt>
<dd><p>Returns:
float: the <em>uncorrected</em> energy of the entry.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom" title="Link to this definition"></a></dt>
<dd><p>Returns:
float: the <em>uncorrected</em> energy of the entry, normalized by atoms in eV/atom.</p>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L551-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">ComputedEntry</span></code></a></p>
<p>A heavier version of ComputedEntry which contains a structure as well. The
structure is needed for some analyses.</p>
<p>Initialize a ComputedStructureEntry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The actual structure of an entry.</p></li>
<li><p><strong>energy</strong> (<em>float</em>) – Energy of the entry. Usually the final calculated
energy from VASP or other electronic structure codes.</p></li>
<li><p><strong>correction</strong> (<em>float</em><em>, </em><em>optional</em>) – A correction to the energy. This is mutually exclusive with
energy_adjustments, i.e. pass either or neither but not both. Defaults to 0.</p></li>
<li><p><strong>composition</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Composition of the entry. For
flexibility, this can take the form of all the typical input
taken by a Composition, including a {symbol: amt} dict,
a string formula, and others.</p></li>
<li><p><strong>energy_adjustments</strong> – An optional list of EnergyAdjustment to
be applied to the energy. This is used to modify the energy for
certain analyses. Defaults to None.</p></li>
<li><p><strong>parameters</strong> – An optional dict of parameters associated with
the entry. Defaults to None.</p></li>
<li><p><strong>data</strong> – An optional dict of any additional data associated
with the entry. Defaults to None.</p></li>
<li><p><strong>entry_id</strong> – An optional id to uniquely identify the entry.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L618-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.copy">
<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L685-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.copy" title="Link to this definition"></a></dt>
<dd><p>Get a copy of the ComputedStructureEntry.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L624-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ComputedStructureEntry</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.normalize">
<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L659-L683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.normalize" title="Link to this definition"></a></dt>
<dd><p>Normalize the entry’s composition and energy. The structure remains unchanged.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mode</strong> (<em>&quot;formula_unit&quot;</em><em> | </em><em>&quot;atom&quot;</em>) – “formula_unit” (the default) normalizes to composition.reduced_formula.
“atom” normalizes such that the composition amounts sum to 1.</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.structure">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.structure" title="Link to this definition"></a></dt>
<dd><p>The structure of the entry.</p>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConstantEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L112-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
<p>A constant energy adjustment applied to a ComputedEntry. Useful in energy referencing
schemes such as the Aqueous energy referencing scheme.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>value</strong> (<em>float</em>) – the energy adjustment in eV</p></li>
<li><p><strong>uncertainty</strong> (<em>float</em>) – uncertainty of the energy adjustment in eV. (Default: np.nan)</p></li>
<li><p><strong>name</strong> (<em>str</em>) – human-readable name of the energy adjustment.
(Default: Constant energy adjustment)</p></li>
<li><p><strong>cls</strong> (<em>dict</em>) – Serialized Compatibility class used to generate the energy
adjustment. (Default: None)</p></li>
<li><p><strong>description</strong> (<em>str</em>) – human-readable explanation of the energy adjustment.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain" title="Link to this definition"></a></dt>
<dd><p>An explanation of how the energy adjustment is calculated.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize">
<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L144-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
<dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>factor</strong> (<em>float</em>) – factor to divide by.</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Manual</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L47-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Lightweight class to contain information about an energy adjustment or
energy correction.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>value</strong> (<em>float</em>) – value of the energy adjustment in eV</p></li>
<li><p><strong>uncertainty</strong> (<em>float</em>) – uncertainty of the energy adjustment in eV. Default: np.nan</p></li>
<li><p><strong>name</strong> (<em>str</em>) – human-readable name of the energy adjustment.
(Default: Manual adjustment)</p></li>
<li><p><strong>cls</strong> (<em>dict</em>) – Serialized Compatibility class used to generate the energy adjustment. Defaults to {}.</p></li>
<li><p><strong>description</strong> (<em>str</em>) – human-readable explanation of the energy adjustment.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.explain">
<em class="property"><span class="k"><span class="pre">abstract</span></span><span class="w"> </span><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.explain" title="Link to this definition"></a></dt>
<dd><p>Return an explanation of how the energy adjustment is calculated.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.normalize">
<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L85-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.normalize" title="Link to this definition"></a></dt>
<dd><p>Scale the value of the current energy adjustment by factor in-place.</p>
<p>This method is utilized in ComputedEntry.normalize() to scale the energies to a formula unit basis
(e.g. E_Fe6O9 = 3 x E_Fe2O3).</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
<dd><p>The uncertainty in the value of the energy adjustment in eV.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.value">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.value" title="Link to this definition"></a></dt>
<dd><p>The value of the energy correction in eV.</p>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GibbsComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">formation_enthalpy_per_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'SISSO'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SISSO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L698-L996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">ComputedStructureEntry</span></code></a></p>
<p>An extension to ComputedStructureEntry which includes the estimated Gibbs
free energy of formation via a machine-learned model.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The pymatgen Structure object of an entry.</p></li>
<li><p><strong>formation_enthalpy_per_atom</strong> (<em>float</em>) – Formation enthalpy of the entry;</p></li>
<li><p><strong>be</strong> (<em>must</em>) – calculated using phase diagram construction (eV)</p></li>
<li><p><strong>temp</strong> (<em>float</em>) – Temperature in Kelvin. If temperature is not selected from
one of [300, 400, 500, … 2000 K], then free energies will
be interpolated. Defaults to 300 K.</p></li>
<li><p><strong>gibbs_model</strong> (<em>'SISSO'</em>) – Model for Gibbs Free energy. “SISSO”, the descriptor
created by Bartel et al. (2018) – see reference in documentation, is
currently the only supported option.</p></li>
<li><p><strong>composition</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – The composition of the entry. Defaults to None.</p></li>
<li><p><strong>correction</strong> (<em>float</em>) – A correction to be applied to the energy. Defaults to 0.</p></li>
<li><p><strong>energy_adjustments</strong> (<em>list</em>) – A list of energy adjustments to be applied to
the energy. Defaults to None.</p></li>
<li><p><strong>parameters</strong> (<em>dict</em>) – An optional dict of parameters associated with
the entry. Defaults to None.</p></li>
<li><p><strong>data</strong> (<em>dict</em>) – An optional dict of any additional data associated
with the entry. Defaults to None.</p></li>
<li><p><strong>entry_id</strong> – An optional id to uniquely identify the entry.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L960-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L969-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>GibbsComputedStructureEntry</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'SISSO'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L933-L958"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries" title="Link to this definition"></a></dt>
<dd><p>Constructor method for initializing GibbsComputedStructureEntry objects from
T = 0 K ComputedStructureEntry objects, as acquired from a thermochemical
database e.g. The Materials Project.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entries</strong> (<em>[</em><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><em>ComputedStructureEntry</em></a><em>]</em>) – List of ComputedStructureEntry objects,
as downloaded from The Materials Project API.</p></li>
<li><p><strong>temp</strong> (<em>float</em>) – Temperature [K] for estimating Gibbs free energy of formation.</p></li>
<li><p><strong>gibbs_model</strong> (<em>str</em>) – Gibbs model to use; currently the only option is “SISSO”.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>new entries which replace the orig.</dt><dd><p>entries with inclusion of Gibbs free energy of formation at the
specified temperature.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry" title="pymatgen.entries.computed_entries.GibbsComputedStructureEntry">GibbsComputedStructureEntry</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'SISSO'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L896-L931"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd" title="Link to this definition"></a></dt>
<dd><p>Constructor method for initializing a list of GibbsComputedStructureEntry
objects from an existing T = 0 K phase diagram composed of
ComputedStructureEntry objects, as acquired from a thermochemical database;
(e.g.. The Materials Project).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>pd</strong> (<a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><em>PhaseDiagram</em></a>) – T = 0 K phase diagram as created in pymatgen. Must
contain ComputedStructureEntry objects.</p></li>
<li><p><strong>temp</strong> (<em>float</em>) – Temperature [K] for estimating Gibbs free energy of formation.</p></li>
<li><p><strong>gibbs_model</strong> (<em>str</em>) – Gibbs model to use; currently the only option is “SISSO”.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>list of new entries which replace the orig.</dt><dd><p>entries with inclusion of Gibbs free energy of formation at the
specified temperature.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>[<a class="reference internal" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry" title="pymatgen.entries.computed_entries.GibbsComputedStructureEntry">GibbsComputedStructureEntry</a>]</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso">
<span class="sig-name descname"><span class="pre">gf_sisso</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L775-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso" title="Link to this definition"></a></dt>
<dd><p>Gibbs Free Energy of formation as calculated by SISSO descriptor from Bartel
et al. (2018). Units: eV (not normalized).</p>
<p>WARNING: This descriptor only applies to solids. The implementation here
attempts to detect and use downloaded NIST-JANAF data for common
experimental gases (e.g. CO2) where possible. Note that experimental data is
only for Gibbs Free Energy of formation, so expt. entries will register as
having a formation enthalpy of 0.</p>
<p>Reference: Bartel, C. J., Millican, S. L., Deml, A. M., Rumptz, J. R.,
Tumas, W., Weimer, A. W., … Holder, A. M. (2018). Physical descriptor for
the Gibbs energy of inorganic crystalline solids and
temperature-dependent materials chemistry. Nature Communications, 9(1),
4168. <a class="reference external" href="https://doi.org/10.1038/s41467-018-06682-4">https://doi.org/10.1038/s41467-018-06682-4</a></p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>the difference between formation enthalpy (T=0 K, Materials
Project) and the predicted Gibbs free energy of formation (eV)</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ManualEnergyAdjustment">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ManualEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L155-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ManualEnergyAdjustment" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="pymatgen.entries.computed_entries.ConstantEnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">ConstantEnergyAdjustment</span></code></a></p>
<p>A manual energy adjustment applied to a ComputedEntry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>value</strong> (<em>float</em>) – the energy adjustment in eV.</p>
</dd>
</dl>
</dd></dl>

<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemperatureEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_deg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_deg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Temperature-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L226-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
<p>An energy adjustment applied to a ComputedEntry based on the temperature.
Used, for example, to add entropy to DFT energies.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>adj_per_deg</strong> (<em>float</em>) – energy adjustment to apply per degree K, in eV/atom</p></li>
<li><p><strong>temp</strong> (<em>float</em>) – temperature in Kelvin</p></li>
<li><p><strong>n_atoms</strong> (<em>float</em>) – number of atoms</p></li>
<li><p><strong>uncertainty_per_deg</strong> (<em>float</em>) – uncertainty in energy adjustment to apply per degree K,
in eV/atom. (Default: np.nan)</p></li>
<li><p><strong>name</strong> (<em>str</em>) – human-readable name of the energy adjustment.
(Default: “”)</p></li>
<li><p><strong>cls</strong> (<em>dict</em>) – Serialized Compatibility class used to generate the energy
adjustment. (Default: None)</p></li>
<li><p><strong>description</strong> (<em>str</em>) – human-readable explanation of the energy adjustment.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain" title="Link to this definition"></a></dt>
<dd><p>An explanation of how the energy adjustment is calculated.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize">
<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/computed_entries.py#L277-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
<dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>factor</strong> – factor to divide by.</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
<dd><p>The value of the energy adjustment in eV.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value" title="Link to this definition"></a></dt>
<dd><p>The value of the energy correction in eV.</p>
</dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.entries.correction_calculator">
<span id="pymatgen-entries-correction-calculator-module"></span><h2>pymatgen.entries.correction_calculator module<a class="headerlink" href="#module-pymatgen.entries.correction_calculator" title="Link to this heading"></a></h2>
<p>This module calculates corrections for the species listed below, fitted to the experimental and computed
entries given to the CorrectionCalculator constructor.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_polyanions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/correction_calculator.py#L24-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A CorrectionCalculator contains experimental and computed entries which it uses to compute corrections.</p>
<p>It graphs residual errors after applying the computed corrections and creates the MPCompatibility.yaml
file the Correction classes use.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.species">
<span class="sig-name descname"><span class="pre">species</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.species" title="Link to this definition"></a></dt>
<dd><p>list of species that corrections are being calculated for</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds">
<span class="sig-name descname"><span class="pre">exp_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds" title="Link to this definition"></a></dt>
<dd><p>list of dictionaries which each contain a compound’s formula and experimental data</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds">
<span class="sig-name descname"><span class="pre">calc_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds" title="Link to this definition"></a></dt>
<dd><p>dictionary of ComputedEntry objects</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections">
<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections" title="Link to this definition"></a></dt>
<dd><p>list of corrections in same order as species list</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error">
<span class="sig-name descname"><span class="pre">corrections_std_error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error" title="Link to this definition"></a></dt>
<dd><p>list of the variances of the corrections in same order as species list</p>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict">
<span class="sig-name descname"><span class="pre">corrections_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict" title="Link to this definition"></a></dt>
<dd><p>dictionary of format {‘species’: (value, uncertainty)} for easier correction lookup</p>
</dd></dl>

<p>Initialize a CorrectionCalculator.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>species</strong> – list of species to calculate corrections for</p></li>
<li><p><strong>max_error</strong> – maximum tolerable relative uncertainty in experimental energy.
Compounds with relative uncertainty greater than this value will be excluded from the fit</p></li>
<li><p><strong>allow_unstable</strong> – whether unstable entries are to be included in the fit. If True, all compounds will
be included regardless of their energy above hull. If False or a float, compounds with
energy above hull greater than the given value (defaults to 0.1 eV/atom) will be
excluded</p></li>
<li><p><strong>exclude_polyanions</strong> – a list of polyanions that contain additional sources of error that may negatively
influence the quality of the fitted corrections. Compounds with these polyanions
will be excluded from the fit</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections">
<span class="sig-name descname"><span class="pre">compute_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/correction_calculator.py#L102-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections" title="Link to this definition"></a></dt>
<dd><p>Compute the corrections and fills in correction, corrections_std_error, and corrections_dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>exp_entries</strong> – <dl class="simple">
<dt>list of dictionary objects with the following keys/values: {</dt><dd><p>“formula”: chemical formula,
“exp energy”: formation energy in eV/formula unit,
“uncertainty”: uncertainty in formation energy</p>
</dd>
</dl>
<p>}</p>
</p></li>
<li><p><strong>calc_entries</strong> – dictionary of computed entries, of the form {chemical formula: ComputedEntry}</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – calc_compounds is missing an entry</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files">
<span class="sig-name descname"><span class="pre">compute_from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/correction_calculator.py#L87-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>exp_gz</strong> – name of .json.gz file that contains experimental data
data in .json.gz file should be a list of dictionary objects with the following keys/values:
{“formula”: chemical formula, “exp energy”: formation energy in eV/formula unit,
“uncertainty”: uncertainty in formation energy}</p></li>
<li><p><strong>comp_gz</strong> – name of .json.gz file that contains computed entries
data in .json.gz file should be a dictionary of {chemical formula: ComputedEntry}.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error">
<span class="sig-name descname"><span class="pre">graph_residual_error</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/correction_calculator.py#L276-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error" title="Link to this definition"></a></dt>
<dd><p>Graphs the residual errors for all compounds after applying computed corrections.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species">
<span class="sig-name descname"><span class="pre">graph_residual_error_per_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/correction_calculator.py#L309-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species" title="Link to this definition"></a></dt>
<dd><p>Graphs the residual errors for each compound that contains specie after applying computed corrections.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>specie</strong> – the specie/group that residual errors are being plotted for</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – the specie is not a valid specie that this class fits corrections for</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml">
<span class="sig-name descname"><span class="pre">make_yaml</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MP2020'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/correction_calculator.py#L378-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml" title="Link to this definition"></a></dt>
<dd><p>Create the _name_Compatibility.yaml that stores corrections as well as _name_CompatibilityUncertainties.yaml
for correction uncertainties.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – str, alternate name for the created .yaml file.
Default: “MP2020”</p></li>
<li><p><strong>dir</strong> – str, directory in which to save the file. Pass None (default) to
save the file in the current working directory.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.entries.entry_tools">
<span id="pymatgen-entries-entry-tools-module"></span><h2>pymatgen.entries.entry_tools module<a class="headerlink" href="#module-pymatgen.entries.entry_tools" title="Link to this heading"></a></h2>
<p>This module implements functions to perform various useful operations on
entries, such as grouping entries by structure.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EntrySet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L203-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSet</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A convenient container for manipulating entries. Allows for generating
subsets, dumping into files, etc.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entries</strong> – All the entries.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.add">
<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L224-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.add" title="Link to this definition"></a></dt>
<dd><p>Add an entry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>element</strong> – Entry</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'entries'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L298-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get MSONable dict.</p>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.chemsys">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemsys</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.chemsys" title="Link to this definition"></a></dt>
<dd><p>Returns:
set representing the chemical system, e.g. {“Li”, “Fe”, “P”, “O”}.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.discard">
<span class="sig-name descname"><span class="pre">discard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L232-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.discard" title="Link to this definition"></a></dt>
<dd><p>Discard an entry.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>element</strong> – Entry</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.from_csv">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L329-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.from_csv" title="Link to this definition"></a></dt>
<dd><p>Imports PDEntries from a csv.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Filename to import from.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of Elements, List of PDEntries</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys">
<span class="sig-name descname"><span class="pre">get_subset_in_chemsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L272-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys" title="Link to this definition"></a></dt>
<dd><p>Get an EntrySet containing only the set of entries belonging to
a particular chemical system (in this definition, it includes all sub
systems). For example, if the entries are from the
Li-Fe-P-O system, and chemsys=[“Li”, “O”], only the Li, O,
and Li-O entries are returned.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>chemsys</strong> – Chemical system specified as list of elements. e.g.
[“Li”, “O”]</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>EntrySet</p>
</dd>
</dl>
</dd></dl>

<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.ground_states">
<em class="property"><span class="k"><span class="pre">property</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.ground_states" title="Link to this definition"></a></dt>
<dd><p>A set containing only the entries that are ground states, i.e., the lowest energy
per atom entry at each composition.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.is_ground_state">
<span class="sig-name descname"><span class="pre">is_ground_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L268-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.is_ground_state" title="Link to this definition"></a></dt>
<dd><p>Boolean indicating whether a given Entry is a ground state.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states">
<span class="sig-name descname"><span class="pre">remove_non_ground_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L262-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states" title="Link to this definition"></a></dt>
<dd><p>Removes all non-ground state entries, i.e., only keep the lowest energy
per atom entry at each composition.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.to_csv">
<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">latexify_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L302-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.to_csv" title="Link to this definition"></a></dt>
<dd><p>Exports PDEntries to a csv.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> – Filename to write to.</p></li>
<li><p><strong>entries</strong> – PDEntries to export.</p></li>
<li><p><strong>latexify_names</strong> – Format entry names to be LaTex compatible,
e.g. Li_{2}O</p></li>
</ul>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.group_entries_by_composition">
<span class="sig-name descname"><span class="pre">group_entries_by_composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_by_e_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L178-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_composition" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Given a sequence of Entry-like objects, group them by composition and</dt><dd><p>optionally sort by energy above hull.</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entries</strong> (<em>list</em>) – Sequence of Entry-like objects.</p></li>
<li><p><strong>sort_by_e_per_atom</strong> (<em>bool</em>) – Whether to sort the grouped entries by
energy per atom (lowest energy first). Default True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Sequence of sequence of entries by composition. e.g,
[[ entry1, entry2], [entry3, entry4, entry5]]</p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.entries.entry_tools.group_entries_by_structure">
<span class="sig-name descname"><span class="pre">group_entries_by_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncpus</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/entry_tools.py#L88-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_structure" title="Link to this definition"></a></dt>
<dd><p>Given a sequence of ComputedStructureEntries, use structure fitter to group
them by structural similarity.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entries</strong> – Sequence of ComputedStructureEntries.</p></li>
<li><p><strong>species_to_remove</strong> – Sometimes you want to compare a host framework
(e.g., in Li-ion battery analysis). This allows you to specify
species to remove before structural comparison.</p></li>
<li><p><strong>ltol</strong> (<em>float</em>) – Fractional length tolerance. Default is 0.2.</p></li>
<li><p><strong>stol</strong> (<em>float</em>) – Site tolerance in Angstrom. Default is 0.4 Angstrom.</p></li>
<li><p><strong>angle_tol</strong> (<em>float</em>) – Angle tolerance in degrees. Default is 5 degrees.</p></li>
<li><p><strong>primitive_cell</strong> (<em>bool</em>) – If true: input structures will be reduced to
primitive cells prior to matching. Defaults to True.</p></li>
<li><p><strong>scale</strong> – Input structures are scaled to equivalent volume if true;
For exact matching, set to False.</p></li>
<li><p><strong>comparator</strong> – A comparator object implementing an equals method that
declares equivalency of sites. Default is SpeciesComparator,
which implies rigid species mapping.</p></li>
<li><p><strong>ncpus</strong> – Number of cpus to use. Use of multiple cpus can greatly improve
fitting speed. Default of None means serial processing.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Sequence of sequence of entries by structural similarity. e.g,
[[ entry1, entry2], [entry3, entry4, entry5]]</p>
</dd>
</dl>
</dd></dl>

</section>
<section id="module-pymatgen.entries.exp_entries">
<span id="pymatgen-entries-exp-entries-module"></span><h2>pymatgen.entries.exp_entries module<a class="headerlink" href="#module-pymatgen.entries.exp_entries" title="Link to this heading"></a></h2>
<p>This module defines Entry classes for containing experimental data.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExpEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermodata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">298</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/exp_entries.py#L24-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>An lightweight ExpEntry object containing experimental data for a
composition for many purposes. Extends a PDEntry so that it can be used for
phase diagram generation and reaction calculation.</p>
<p>Current version works only with solid phases and at 298K. Further
extensions for temperature dependence are planned.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>composition</strong> – Composition of the entry. For flexibility, this can take
the form of all the typical input taken by a Composition, including
a {symbol: amt} dict, a string formula, and others.</p></li>
<li><p><strong>thermodata</strong> – A sequence of ThermoData associated with the entry.</p></li>
<li><p><strong>temperature</strong> – A temperature for the entry in Kelvin. Defaults to 298K.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/exp_entries.py#L70-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry.from_dict">
<em class="property"><span class="k"><span class="pre">classmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/exp_entries.py#L58-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ExpEntry</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

</section>
<section id="module-pymatgen.entries.mixing_scheme">
<span id="pymatgen-entries-mixing-scheme-module"></span><h2>pymatgen.entries.mixing_scheme module<a class="headerlink" href="#module-pymatgen.entries.mixing_scheme" title="Link to this heading"></a></h2>
<p>This module implements Compatibility corrections for mixing runs of different
functionals.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme">
<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectDFTMixingScheme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher:</span> <span class="pre">~pymatgen.analysis.structure_matcher.StructureMatcher</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_1:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GGA(+U)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_2:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'r2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_1:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;pymatgen.entries.compatibility.MaterialsProject2020Compatibility</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_2:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fuzzy_matching:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/mixing_scheme.py#L38-L758"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
<p>This class implements the Materials Project mixing scheme, which allows mixing of
energies from different DFT functionals. Note that this should only be used for
VASP calculations using the MaterialsProject parameters (e.g. MPRelaxSet or
MPScanRelaxSet). Using this compatibility scheme on runs with different parameters
may lead to unexpected results.</p>
<p>This is the scheme used by the Materials Project to generate Phase Diagrams containing
a mixture of GGA(+U) and r2SCAN calculations. However in principle it can be used to
mix energies from any two functionals.</p>
<p>Instantiate the mixing scheme. The init method creates a generator class that
contains relevant settings (e.g., StructureMatcher instance, Compatibility settings
for each functional) for processing groups of entries.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure_matcher</strong> (<a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.structure_matcher.StructureMatcher" title="pymatgen.analysis.structure_matcher.StructureMatcher"><em>StructureMatcher</em></a>) – StructureMatcher object used to determine
whether calculations from different functionals describe the same material.</p></li>
<li><p><strong>run_type_1</strong> – <p>The first DFT run_type. Typically this is the majority or run type or
the “base case” onto which the other calculations are referenced. Valid choices
are any run_type recognized by Vasprun.run_type, such as “LDA”, “GGA”, “GGA+U”,
“PBEsol”, “SCAN”, or “r2SCAN”. The class will ignore any entries that have a
run_type different than run_type_1 or run_type_2.</p>
<p>The list of run_type_1 entries provided to process_entries MUST form a complete
Phase Diagram in order for the mixing scheme to work. If this condition is not
satisfied, processing the entries will fail.</p>
<p>Note that the special string “GGA(+U)” (default) will treat both GGA and GGA+U
calculations as a single type. This option exists because GGA/GGA+U mixing is
already handled by MaterialsProject2020Compatibility.</p>
</p></li>
<li><p><strong>run_type_2</strong> – The second DFT run_type. Typically this is the run_type that is ‘preferred’
but has fewer calculations. If run_type_1 and run_type_2 calculations exist for all
materials, run_type_2 energies will be used (hence the ‘preferred’ status). The class
will ignore any entries that have a run_type different than run_type_1 or run_type_2.</p></li>
<li><p><strong>compat_1</strong> – Compatibility class used to pre-process entries of run_type_1.
Defaults to MaterialsProjectCompatibility2020.</p></li>
<li><p><strong>compat_2</strong> – Compatibility class used to pre-process entries of run_type_2.
Defaults to None.</p></li>
<li><p><strong>fuzzy_matching</strong> – Whether to use less strict structure matching logic for
diatomic elements O2, N2, F2, H2, and Cl2 as well as I and Br. Outputs of DFT
relaxations using
different functionals frequently fail to structure match for these elements
even though they come from the same original material. Fuzzy structure matching
considers the materials equivalent if the formula, number of sites, and
space group are all identical. If there are multiple materials of run_type_2
that satisfy these criteria, the one with lowest energy is considered to
match.</p></li>
<li><p><strong>check_potcar</strong> – Whether to ensure the POTCARs used for the run_type_1 and run_type_2 calculations
are the same. This is useful for ensuring that the mixing scheme is not used on calculations
that used different POTCARs, which can lead to unphysical results. Defaults to True.
Has no effect if neither compat_1 nor compat_2 have a check_potcar attribute.
Can also be disabled globally by running <cite>pmg config –add PMG_POTCAR_CHECKS false</cite>.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries">
<em class="property"><span class="k"><span class="pre">static</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">display_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/mixing_scheme.py#L739-L758"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries" title="Link to this definition"></a></dt>
<dd><p>Generate a pretty printout of key properties of a list of ComputedEntry.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments">
<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/mixing_scheme.py#L259-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments" title="Link to this definition"></a></dt>
<dd><p>Get the corrections applied to a particular entry. Note that get_adjustments is not
intended to be called directly in the r2SCAN mixing scheme. Call process_entries instead,
and it will pass the required arguments to get_adjustments.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entry</strong> – A ComputedEntry object. The entry must be a member of the list of entries
used to create mixing_state_data.</p></li>
<li><p><strong>mixing_state_data</strong> – A DataFrame containing information about which Entries
correspond to the same materials, which are stable on the phase diagrams of
the respective run_types, etc. Can be generated from a list of entries using
MaterialsProjectDFTMixingScheme.get_mixing_state_data. This argument is included to
facilitate use of the mixing scheme in high-throughput databases where an alternative
to get_mixing_state_data is desirable for performance reasons. In general, it should
always be left at the default value (None) to avoid inconsistencies between the mixing
state data and the properties of the ComputedStructureEntry.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Energy adjustments to be applied to entry.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>[<a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment">EnergyAdjustment</a>]</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>CompatibilityError if the DFT mixing scheme cannot be applied to the entry.</strong> – </p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data">
<span class="sig-name descname"><span class="pre">get_mixing_state_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/mixing_scheme.py#L458-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data" title="Link to this definition"></a></dt>
<dd><p>Generate internal state data to be passed to get_adjustments.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>entries</strong> – The list of ComputedStructureEntry to process. It is assumed that the entries have
already been filtered using _filter_and_sort_entries() to remove any irrelevant run types,
apply compat_1 and compat_2, and confirm that all have unique entry_id.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl>
<dt>A pandas DataFrame that contains information associating structures from</dt><dd><p>different functionals with specific materials and establishing how many run_type_1
ground states have been computed with run_type_2. The DataFrame contains one row
for each distinct material (Structure), with the following columns:</p>
<blockquote>
<div><p>formula: str the reduced_formula
spacegroup: int the spacegroup
num_sites: int the number of sites in the Structure
entry_id_1: the entry_id of the run_type_1 entry
entry_id_2: the entry_id of the run_type_2 entry
run_type_1: Optional[str] the run_type_1 value
run_type_2: Optional[str] the run_type_2 value
energy_1: float or nan the ground state energy in run_type_1 in eV/atom
energy_2: float or nan the ground state energy in run_type_2 in eV/atom
is_stable_1: bool whether this material is stable on the run_type_1 PhaseDiagram
hull_energy_1: float or nan the energy of the run_type_1 hull at this composition in eV/atom
hull_energy_2: float or nan the energy of the run_type_1 hull at this composition in eV/atom</p>
</div></blockquote>
</dd>
<dt>None: Returns None if the supplied ComputedStructureEntry are insufficient for applying</dt><dd><p>the mixing scheme.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>DataFrame</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries">
<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/core/../entries/mixing_scheme.py#L122-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries" title="Link to this definition"></a></dt>
<dd><p>Process a sequence of entries with the DFT mixing scheme. Note
that this method will change the data of the original entries.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>entries</strong> – <p>ComputedEntry or [ComputedEntry]. Pass all entries as a single list, even if they are
computed with different functionals or require different preprocessing. This list will
automatically be filtered based on run_type_1 and run_type_2, and processed according to
compat_1 and compat_2.</p>
<p>Note that under typical use, when mixing_state_data=None, the entries MUST be
ComputedStructureEntry. They will be matched using structure_matcher.</p>
</p></li>
<li><p><strong>clean</strong> (<em>bool</em>) – Whether to remove any previously-applied energy adjustments.
If True, all EnergyAdjustment are removed prior to processing the Entry.
Default is True.</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – Whether to print verbose error messages about the mixing scheme. Default is False.</p></li>
<li><p><strong>inplace</strong> (<em>bool</em>) – Whether to adjust input entries in place. Default is True.</p></li>
<li><p><strong>mixing_state_data</strong> – A DataFrame containing information about which Entries
correspond to the same materials, which are stable on the phase diagrams of
the respective run_types, etc. If None (default), it will be generated from the
list of entries using MaterialsProjectDFTMixingScheme.get_mixing_state_data.
This argument is included to facilitate use of the mixing scheme in high-throughput
databases where an alternative to get_mixing_state_data is desirable for performance
reasons. In general, it should always be left at the default value (None) to avoid
inconsistencies between the mixing state data and the properties of the
ComputedStructureEntry in entries.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Adjusted entries. Entries in the original list incompatible with</dt><dd><p>chosen correction scheme are excluded from the returned list.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[AnyComputedEntry]</p>
</dd>
</dl>
</dd></dl>

<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.run_type_2">
<span class="sig-name descname"><span class="pre">run_type_2</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.6.14/src/pymatgen/entries/mixing_scheme.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.run_type_2" title="Link to this definition"></a></dt>
<dd><p>Valid run_type, allowing for archive R2SCAN entries</p>
</dd></dl>

</dd></dl>

</section>
</section>


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